logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC02640859

 MMsINC code: MMs01268954
Type: Neutral
Formula: C24H27NO5
SMILES:   O1CCCC1COc1ccc(cc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C24H27NO5/c26-23(25-22-9-3-6-17-5-1-2-8-21(17)22)16-30-24(27)18-10-12-19(13-11-18)29-15-20-7-4-14-28-20/h1-2,5,8,10-13,20,22H,3-4,6-7,9,14-16H2,(H,25,26)/t20-,22-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=104.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -5.35334  SlogP: 3.69047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041492  Sterimol/B1: 2.19479  Sterimol/B2: 2.27016  Sterimol/B3: 6.138
  Sterimol/B4: 7.95699  Sterimol/L: 21.6449 
 
 Surface and Volume Properties
  Accessible surface: 734.091  Positive charged surface: 495.961  Negative charged surface: 238.13  Volume: 398.75
  Hydrophobic surface: 639.178  Hydrophilic surface: 94.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.